GENERAL INFO

Title: 000078571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -877.989137073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2085 2.5534 1.2757 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9579 -65.0755 -73.9099 0.9264 6.9692 0.7218

JOB |

Energies

Energy Value Units
SCF Done: -877.989148921 Eh
Zero-point correction 0.134913 Eh
Thermal correction to Energy 0.143710 Eh
Thermal correction to Enthalpy 0.144654 Eh
Thermal correction to Gibbs Free Energy 0.099586 Eh
Sum of electronic and zero-point Energies -877.854236 Eh
Sum of electronic and thermal Energies -877.845439 Eh
Sum of electronic and thermal Enthalpies -877.844495 Eh
Sum of electronic and thermal Free Energies -877.889563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9891 -2.3566 1.7541 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3049 -66.2196 -72.9049 -1.2651 -6.4021 -1.4894

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